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  Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping

Dsouza, R., Huber, L., Grabowski, B., & Neugebauer, J. (2022). Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping. Physical Review B, 105(18): 184111. doi:10.1103/PhysRevB.105.184111.

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PhysRevB.105.184111.pdf (Publisher version), 740KB
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PhysRevB.105.184111.pdf
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2022
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The Author(s). Published by the American Physical Society.

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 Creators:
Dsouza, Raynol1, Author              
Huber, Liam1, Author              
Grabowski, Blazej2, Author              
Neugebauer, Jörg3, Author              
Affiliations:
1Thermodynamics and Kinetics of Defects, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_3291769              
2Institute of Materials Science, University of Stuttgart, Pfaffenwaldring 55, Stuttgart, 70569, Germany, ou_persistent22              
3Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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 Abstract: When computing finite-temperature properties of materials with atomistic simulations, nuclear quantum effects are often neglected or approximated at the quasiharmonic level. The inclusion of these effects beyond this level using approaches like the path integral method is often not feasible due to their large computational effort. We discuss and evaluate the performance of a temperature-remapping approach that links the finite-temperature quantum system to its best classical surrogate via a temperature map. This map, which is constructed using the internal energies of classical and quantum harmonic oscillators, is shown to accurately capture the impact of quantum effects on thermodynamic properties at an additional cost that is negligible compared to classical molecular dynamics simulations. Results from this approach show excellent agreement with previously reported path integral Monte Carlo simulation results for diamond cubic carbon and silicon. The approach is also shown to work well for obtaining thermodynamic properties of light metals and for the prediction of the fcc to bcc phase transition in calcium.

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Language(s): eng - English
 Dates: 2022-05-26
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.105.184111
 Degree: -

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Project name : R.D., L.H., and J.N. gratefully acknowledge funding from the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) through Projects No. 405621160 and No. 409476157 (SFB1394). B.G. acknowledges funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (Grant Agreement No. 865855).
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: 10 Volume / Issue: 105 (18) Sequence Number: 184111 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008